5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

C23H26ClN5O2S — CID 11248439

IUPAC5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-28(2)14-21-25-12-13-29(21)16-8-6-15(7-9-16)22(30)26-17-4-3-5-18(17)27-23(31)19-10-11-20(24)32-19/h6-13,17-18H,3-5,14H2,1-2H3,(H,26,30)(H,27,31)/t17-,18+/m0/s1
InChIKeyVVPQJSWRDULTGB-ZWKOTPCHSA-N
MW472.01 g/mol
LogP3.73
Rot. Bonds7

About 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide

5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (PubChem CID 11248439) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
PubChem CID11248439
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-28(2)14-21-25-12-13-29(21)16-8-6-15(7-9-16)22(30)26-17-4-3-5-18(17)27-23(31)19-10-11-20(24)32-19/h6-13,17-18H,3-5,14H2,1-2H3,(H,26,30)(H,27,31)/t17-,18+/m0/s1
InChIKeyVVPQJSWRDULTGB-ZWKOTPCHSA-N
XLogP3.73
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376827
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)thiophene-2-carboxamide
CID 18376921
Azole, 8
CID 53348138
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 11397605
[2-Chloro-4-[(6-methyl-3-thiophen-2-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 56658690
[2-Chloro-4-[(6-methyl-3-thiophen-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 56665628
1-[(1R,3S)-3-[(5-chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044546
[4-[[4-(5-Chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274793
(S,E)-N-((1-(4-(1H-imidazol-1-yl)benzoyl)pyrrolidin-3-yl)methyl)-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 11477087
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 11273218
5-[4-(4-chlorophenyl)-2-methylimidazol-1-yl]-N-cyclopropylthiophene-2-carboxamide
CID 58284901
(E)-3-(5-chlorothiophen-2-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 137661227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide (CID 11248439) is 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
The InChIKey is VVPQJSWRDULTGB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-28(2)14-21-25-12-13-29(21)16-8-6-15(7-9-16)22(30)26-17-4-3-5-18(17)27-23(31)19-10-11-20(24)32-19/h6-13,17-18H,3-5,14H2,1-2H3,(H,26,30)(H,27,31)/t17-,18+/m0/s1.
What are the key properties of 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide?
5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 11248439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).